2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 459539
• 分子式: C14H18F3N3O3
• 平均质量: 333.3062296
• 单一同位素质量: 333.13002611
• SMILES: c1(c(C(=O)N)ccc(n1)C(F)(F)F)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1nc(ccc1C(=O)N)C(F)(F)F
• InChI: InChI=1S/C14H18F3N3O3/c1-2-13(23)5-6-20(7-10(13)21)12-8(11(18)22)3-4-9(19-12)14(15,16)17/h3-4,10,21,23H,2,5-7H2,1H3,(H2,18,22)/t10-,13-/m1/s1
• InChIKey: WNROIYWMICWLJS-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.161149
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.003238
• LogD (pH = 7.4): 1.0032772
• Log P: 1.0032779
• 摩尔折射率: 77.3069 cm^3
• 极化性: 28.16484 Å^3
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.81
• LOG S: -3.18
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 4